# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:45:48 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2,4,6-tribromophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(Br)cc1Br
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 TBP  TBP  '2,4,6-tribromophenol     '  ligand  13  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TBP
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 TBP  O1   O   OH1   0  -0.585   0.2307   0.2217   2.5934
 TBP  C1   C   CR6   0   0.459   0.1104   0.1508   1.2705
 TBP  C2   C   CR6   0  -0.211   1.2819   0.0803   0.5094
 TBP  C3   C   CR16  0  -0.199   1.2583   0.0002  -0.8715
 TBP  C4   C   CR6   0  -0.130   0.0345  -0.0087  -1.5228
 TBP  C5   C   CR16  0  -0.204  -1.1504   0.0602  -0.8114
 TBP  C6   C   CR6   0  -0.225  -1.1003   0.1390   0.5717
 TBP  BR2  BR  BR    0   0.006   2.9349   0.0964   1.4009
 TBP  BR4  BR  BR    0  -0.018  -0.0162  -0.1159  -3.4022
 TBP  BR6  BR  BR    0   0.004  -2.7190   0.2329   1.5318
 TBP  H1   H   HOH1  0   0.486  -0.6221   0.3002   3.0408
 TBP  H3   H   HCR6  0   0.307   2.1840  -0.0540  -1.4280
 TBP  H5   H   HCR6  0   0.309  -2.1051   0.0527  -1.3193

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 TBP  O1  C1   single    1.330  0.020  1.330
 TBP  O1  H1   single    0.850  0.020  0.980
 TBP  C1  C2   aromatic  1.399  0.020  1.399
 TBP  C1  C6   aromatic  1.398  0.020  1.398
 TBP  C2  C3   aromatic  1.383  0.020  1.383
 TBP  C2  BR2  single    1.878  0.020  1.878
 TBP  C3  C4   aromatic  1.386  0.020  1.386
 TBP  C3  H3   single    0.930  0.020  1.080
 TBP  C4  C5   aromatic  1.384  0.020  1.384
 TBP  C4  BR4  single    1.883  0.020  1.883
 TBP  C5  C6   aromatic  1.386  0.020  1.386
 TBP  C5  H5   single    0.930  0.020  1.080
 TBP  C6  BR6  single    1.884  0.020  1.884

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 TBP  H1   O1  C1  112.65  3.000
 TBP  C6   C1  C2  116.93  3.000
 TBP  C6   C1  O1  125.16  3.000
 TBP  C2   C1  O1  117.91  3.000
 TBP  BR2  C2  C3  119.30  3.000
 TBP  BR2  C2  C1  118.58  3.000
 TBP  C3   C2  C1  122.13  3.000
 TBP  H3   C3  C4  120.90  3.000
 TBP  H3   C3  C2  120.13  3.000
 TBP  C4   C3  C2  118.97  3.000
 TBP  BR4  C4  C5  119.53  3.000
 TBP  BR4  C4  C3  119.53  3.000
 TBP  C5   C4  C3  120.94  3.000
 TBP  H5   C5  C6  120.06  3.000
 TBP  H5   C5  C4  120.94  3.000
 TBP  C6   C5  C4  119.00  3.000
 TBP  BR6  C6  C5  118.69  3.000
 TBP  BR6  C6  C1  119.27  3.000
 TBP  C5   C6  C1  122.04  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 TBP  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 TBP  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 TBP  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 TBP  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 TBP  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 TBP  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 TBP  CONST_07  C3   C2  C1  O1  180.00  0.0  0
 TBP  CONST_08  C5   C6  C1  O1  180.00  0.0  0
 TBP  CONST_09  BR6  C6  C1  C2  180.00  0.0  0
 TBP  CONST_10  BR4  C4  C3  C2  180.00  0.0  0
 TBP  CONST_11  BR2  C2  C3  C4  180.00  0.0  0
 TBP  CONST_12  BR6  C6  C5  C4  180.00  0.0  0
 TBP  CONST_13  BR2  C2  C1  C6  180.00  0.0  0
 TBP  CONST_14  BR4  C4  C5  C6  180.00  0.0  0
 TBP  CONST_15  H3   C3  C2  C1  180.00  0.0  0
 TBP  CONST_16  H5   C5  C6  C1  180.00  0.0  0

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TBP  plan-1  O1   0.020
 TBP  plan-1  C1   0.020
 TBP  plan-1  C2   0.020
 TBP  plan-1  C3   0.020
 TBP  plan-1  C4   0.020
 TBP  plan-1  C5   0.020
 TBP  plan-1  C6   0.020
 TBP  plan-1  BR2  0.020
 TBP  plan-1  BR4  0.020
 TBP  plan-1  BR6  0.020
 TBP  plan-1  H3   0.020
 TBP  plan-1  H5   0.020

